LAMMPS (2 Apr 2025 - Development - )
Reading data file ...
  orthogonal box = (0 0 0) to (7.23 7.23 7.23)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  31 atoms
  reading velocities ...
  31 velocities
  read_data CPU = 0.002 seconds
ACE version: 2023.11.25
Recursive evaluator is used
Loading Cu-1.yace
Total number of basis functions
	Cu: 15 (r=1) 9 (r>1)
Mapping LAMMPS atom type #1(Cu) -> ACE species type #0
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.9
  ghost atom cutoff = 5.9
  binsize = 2.95, bins = 3 3 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair pace, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.908 | 4.908 | 4.908 Mbytes
   Step         PotEng         Fnorm           Fmax     
         0  -98.699376      49.367618      19.563052    
Loop time of 6.74e-07 on 1 procs for 0 steps with 31 atoms

148.4% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 6.74e-07   |            |       |100.00

Nlocal:             31 ave          31 max          31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            616 ave         616 max         616 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:         2132 ave        2132 max        2132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2132
Ave neighs/atom = 68.774194
Neighbor list builds = 0
Dangerous builds = 0
ACE version: 2023.11.25
Recursive evaluator is used by ACE
Loading Cu-1.yace
Total number of basis functions
	Cu: 15 (r=1) 9 (r>1)
Mapping LAMMPS atom type #1(Cu) -> ACE species type #0
Setting atom values ...
  31 settings made for apip/lambda
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.50679
  ghost atom cutoff = 7.50679
  binsize = 3.753395, bins = 2 2 2
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/fs/apip, perpetual
      attributes: full, newton on, cut 7.50679
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair pace/apip, perpetual, copy from (1)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes
   Step         PotEng         Fnorm           Fmax     
         0  -98.699376      49.367618      19.563052    
Loop time of 5.62e-07 on 1 procs for 0 steps with 31 atoms

177.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 5.62e-07   |            |       |100.00

Nlocal:             31 ave          31 max          31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            957 ave         957 max         957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:         4558 ave        4558 max        4558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4558
Ave neighs/atom = 147.03226
Neighbor list builds = 0
Dangerous builds = 0
Setting atom values ...
  31 settings made for apip/lambda
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes
   Step         PotEng         Fnorm           Fmax     
         0  -85.025323      53.839249      22.182149    
Loop time of 5.49e-07 on 1 procs for 0 steps with 31 atoms

182.1% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 5.49e-07   |            |       |100.00

Nlocal:             31 ave          31 max          31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            957 ave         957 max         957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:         4558 ave        4558 max        4558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4558
Ave neighs/atom = 147.03226
Neighbor list builds = 0
Dangerous builds = 0
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.50679
  ghost atom cutoff = 7.50679
  binsize = 3.753395, bins = 2 2 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/fs, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.183 | 5.183 | 5.183 Mbytes
   Step         PotEng         Fnorm           Fmax     
         0  -85.025323      53.839249      22.182149    
Loop time of 4.77e-07 on 1 procs for 0 steps with 31 atoms

0.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 4.77e-07   |            |       |100.00

Nlocal:             31 ave          31 max          31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            957 ave         957 max         957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2279 ave        2279 max        2279 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2279
Ave neighs/atom = 73.516129
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
